GENERAL INFO
| Title: | coumoxystrobin_CONF158_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423210 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H28O6 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.359287 |
| O1 | C13 | 1.344868 |
| O2 | C18 | 1.342497 |
| O2 | C21 | 1.414813 |
| O3 | C14 | 1.201712 |
| O4 | C31 | 1.424625 |
| O4 | C29 | 1.328929 |
| O5 | C30 | 1.329173 |
| O5 | C32 | 1.413731 |
| O6 | C29 | 1.205363 |
| C7 | C8 | 1.504492 |
| C7 | H34 | 1.092585 |
| C7 | H33 | 1.089305 |
| C7 | C9 | 1.534151 |
| C8 | C14 | 1.462648 |
| C8 | C10 | 1.357300 |
| C9 | H35 | 1.093895 |
| C9 | H36 | 1.094710 |
| C9 | C12 | 1.525855 |
| C10 | C11 | 1.445581 |
| C10 | C15 | 1.497060 |
| C11 | C13 | 1.390111 |
| C11 | C16 | 1.402057 |
| C12 | H38 | 1.093764 |
| C12 | C20 | 1.522266 |
| C12 | H37 | 1.093301 |
| C13 | C17 | 1.387079 |
| C15 | H39 | 1.091236 |
| C15 | H41 | 1.085207 |
| C15 | H40 | 1.091732 |
| C16 | C19 | 1.373334 |
| C16 | H42 | 1.081489 |
| C17 | C18 | 1.385297 |
| C17 | H43 | 1.079718 |
| C18 | C19 | 1.401980 |
| C19 | H44 | 1.081551 |
| C20 | H46 | 1.091856 |
| C20 | H45 | 1.090261 |
| C20 | H47 | 1.088562 |
| C21 | C22 | 1.508228 |
| C21 | H49 | 1.094906 |
| C21 | H48 | 1.091069 |
| C22 | C23 | 1.397136 |
| C22 | C24 | 1.392044 |
| C23 | C26 | 1.481059 |
| C23 | C25 | 1.393714 |
| C24 | H50 | 1.082454 |
| C24 | C27 | 1.383004 |
| C25 | H51 | 1.082501 |
| C25 | C28 | 1.382246 |
| C26 | C29 | 1.479387 |
| C26 | C30 | 1.340672 |
| C27 | H52 | 1.081997 |
| C27 | C28 | 1.387088 |
| C28 | H53 | 1.081880 |
| C30 | H54 | 1.088185 |
| C31 | H55 | 1.089298 |
| C31 | H57 | 1.090079 |
| C31 | H56 | 1.084892 |
| C32 | H59 | 1.092997 |
| C32 | H60 | 1.092732 |
| C32 | H58 | 1.086849 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10747214 | Eh |
| Nuclear Repulsion | 3273.89921451 | Eh |
| Electronic Energy | -4733.00668665 | Eh |
| One Electron Energy | -8498.42750131 | Eh |
| Two Electron Energy | 3765.42081466 | Eh |
| Potential Energy | -2912.02393323 | Eh |
| Kinetic Energy | 1452.91646109 | Eh |
| Virial Ratio | 2.00426109 | |
| Dispersion correction | -0.033183300 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.33047 | -24.00275 | -0.67228 |
| y | 0.93069 | 0.77396 | 1.70465 |
| z | 10.32906 | -11.05277 | -0.72372 |
| μ [Debye] | 5.00776 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10747214 | Eh |
| Final Single Point Energy | -1459.14065544 | |
| Nuclear Repulsion | 3273.89921451 | Eh |
| Dispersion correction | -0.033183300 | Eh |
Report data
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